vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 01:11:21 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.470 0.222 0.491- 5 1.64 6 1.65 2 0.560 0.465 0.404- 6 1.63 8 1.64 3 0.326 0.353 0.679- 7 1.64 5 1.65 4 0.370 0.583 0.546- 7 1.64 8 1.65 5 0.331 0.222 0.578- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.600 0.313 0.446- 11 1.48 12 1.49 2 1.63 1 1.65 7 0.298 0.515 0.676- 14 1.49 13 1.49 4 1.64 3 1.64 8 0.504 0.611 0.452- 16 1.48 17 1.48 2 1.64 4 1.65 9 0.327 0.101 0.662- 5 1.48 10 0.216 0.230 0.484- 5 1.49 11 0.659 0.254 0.323- 6 1.48 12 0.696 0.320 0.560- 6 1.49 13 0.152 0.542 0.667- 7 1.49 14 0.356 0.570 0.802- 7 1.49 15 0.351 0.824 0.429- 18 0.74 16 0.484 0.681 0.323- 8 1.48 17 0.603 0.685 0.534- 8 1.48 18 0.309 0.782 0.474- 15 0.74 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.470091920 0.222423700 0.491146630 0.559696740 0.464933920 0.404397500 0.325704980 0.352717860 0.678842830 0.370243330 0.583425970 0.545748220 0.330764660 0.222236590 0.578166070 0.600039530 0.312550660 0.445693240 0.298379550 0.514747460 0.676346810 0.503791060 0.611034520 0.452241520 0.327201740 0.100519440 0.662121690 0.216029580 0.229808610 0.484166040 0.658813960 0.253582660 0.322958910 0.695566830 0.319689930 0.560065060 0.151833940 0.541736430 0.666727130 0.355521720 0.570399730 0.802257790 0.350608760 0.824288190 0.428971860 0.483520400 0.681422160 0.323369450 0.603395940 0.684731200 0.533785910 0.308881500 0.782268920 0.474051290 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 Length of vectors 0.050000000 0.050000000 0.050000000 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 8 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 0.000000 0.500000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.500000 0.500000 0.000000 1.000000 0.000000 0.500000 0.500000 1.000000 0.500000 0.000000 0.500000 1.000000 0.500000 0.500000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.050000 0.000000 0.000000 1.000000 0.000000 0.050000 0.000000 1.000000 0.000000 0.000000 0.050000 1.000000 0.050000 0.050000 0.000000 1.000000 0.000000 0.050000 0.050000 1.000000 0.050000 0.000000 0.050000 1.000000 0.050000 0.050000 0.050000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 35 number of dos NEDOS = 301 number of ions NIONS = 18 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 125000 max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378 dimension x,y,z NGX = 50 NGY = 50 NGZ = 50 dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100 support grid NGXF= 100 NGYF= 100 NGZF= 100 ions per type = 4 4 10 NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 16.31 16.31 16.31*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.229E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 16.00 28.09 1.00 Ionic Valenz ZVAL = 6.00 4.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.73 1.11 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 50.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.71E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 55.56 374.91 Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744 Thomas-Fermi vector in A = 1.655972 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 10 real space projection scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.05000000 0.00000000 0.00000000 0.125 0.00000000 0.05000000 0.00000000 0.125 0.00000000 0.00000000 0.05000000 0.125 0.05000000 0.05000000 0.00000000 0.125 0.00000000 0.05000000 0.05000000 0.125 0.05000000 0.00000000 0.05000000 0.125 0.05000000 0.05000000 0.05000000 0.125 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.50000000 0.00000000 0.00000000 0.125 0.00000000 0.50000000 0.00000000 0.125 0.00000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.00000000 0.125 0.00000000 0.50000000 0.50000000 0.125 0.50000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.50000000 0.125 position of ions in fractional coordinates (direct lattice) 0.47009192 0.22242370 0.49114663 0.55969674 0.46493392 0.40439750 0.32570498 0.35271786 0.67884283 0.37024333 0.58342597 0.54574822 0.33076466 0.22223659 0.57816607 0.60003953 0.31255066 0.44569324 0.29837955 0.51474746 0.67634681 0.50379106 0.61103452 0.45224152 0.32720174 0.10051944 0.66212169 0.21602958 0.22980861 0.48416604 0.65881396 0.25358266 0.32295891 0.69556683 0.31968993 0.56006506 0.15183394 0.54173643 0.66672713 0.35552172 0.57039973 0.80225779 0.35060876 0.82428819 0.42897186 0.48352040 0.68142216 0.32336945 0.60339594 0.68473120 0.53378591 0.30888150 0.78226892 0.47405129 position of ions in cartesian coordinates (Angst): 4.70091920 2.22423700 4.91146630 5.59696740 4.64933920 4.04397500 3.25704980 3.52717860 6.78842830 3.70243330 5.83425970 5.45748220 3.30764660 2.22236590 5.78166070 6.00039530 3.12550660 4.45693240 2.98379550 5.14747460 6.76346810 5.03791060 6.11034520 4.52241520 3.27201740 1.00519440 6.62121690 2.16029580 2.29808610 4.84166040 6.58813960 2.53582660 3.22958910 6.95566830 3.19689930 5.60065060 1.51833940 5.41736430 6.66727130 3.55521720 5.70399730 8.02257790 3.50608760 8.24288190 4.28971860 4.83520400 6.81422160 3.23369450 6.03395940 6.84731200 5.33785910 3.08881500 7.82268920 4.74051290 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1337 Maximum index for augmentation-charges 4064 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3774894E+03 (-0.1428305E+04) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1113.62302180 -Hartree energ DENC = -2903.15073939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.36034823 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00292347 eigenvalues EBANDS = -266.06512418 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 377.48940098 eV energy without entropy = 377.49232444 energy(sigma->0) = 377.49037547 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3740748E+03 (-0.3621271E+03) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1113.62302180 -Hartree energ DENC = -2903.15073939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.36034823 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00596080 eigenvalues EBANDS = -640.14879316 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.41461626 eV energy without entropy = 3.40865546 energy(sigma->0) = 3.41262933 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9978999E+02 (-0.9945572E+02) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1113.62302180 -Hartree energ DENC = -2903.15073939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.36034823 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01526213 eigenvalues EBANDS = -739.94808032 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.37536955 eV energy without entropy = -96.39063169 energy(sigma->0) = -96.38045693 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4606998E+01 (-0.4596119E+01) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1113.62302180 -Hartree energ DENC = -2903.15073939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.36034823 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01986587 eigenvalues EBANDS = -744.55968169 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.98236720 eV energy without entropy = -101.00223306 energy(sigma->0) = -100.98898915 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9242383E-01 (-0.9238596E-01) number of electron 49.9999980 magnetization augmentation part 2.7017471 magnetization Broyden mixing: rms(total) = 0.22772E+01 rms(broyden)= 0.22764E+01 rms(prec ) = 0.27792E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1113.62302180 -Hartree energ DENC = -2903.15073939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.36034823 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01952205 eigenvalues EBANDS = -744.65176171 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.07479103 eV energy without entropy = -101.09431308 energy(sigma->0) = -101.08129838 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) : 0.8660074E+01 (-0.3069367E+01) number of electron 49.9999982 magnetization augmentation part 2.1363854 magnetization Broyden mixing: rms(total) = 0.11932E+01 rms(broyden)= 0.11929E+01 rms(prec ) = 0.13259E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1967 1.1967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1113.62302180 -Hartree energ DENC = -3005.28344028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.15440375 PAW double counting = 3165.91786262 -3104.31402197 entropy T*S EENTRO = 0.02002339 eigenvalues EBANDS = -639.16771740 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.41471690 eV energy without entropy = -92.43474028 energy(sigma->0) = -92.42139136 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8773871E+00 (-0.1683816E+00) number of electron 49.9999983 magnetization augmentation part 2.0480792 magnetization Broyden mixing: rms(total) = 0.48145E+00 rms(broyden)= 0.48138E+00 rms(prec ) = 0.58616E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2785 1.1140 1.4431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1113.62302180 -Hartree energ DENC = -3032.37499037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.34400891 PAW double counting = 4905.04438427 -4843.57539646 entropy T*S EENTRO = 0.01743689 eigenvalues EBANDS = -613.25094607 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.53732984 eV energy without entropy = -91.55476673 energy(sigma->0) = -91.54314213 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3824603E+00 (-0.5606814E-01) number of electron 49.9999983 magnetization augmentation part 2.0673804 magnetization Broyden mixing: rms(total) = 0.16316E+00 rms(broyden)= 0.16315E+00 rms(prec ) = 0.22314E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4698 2.1857 1.1118 1.1118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1113.62302180 -Hartree energ DENC = -3048.23186456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.63888051 PAW double counting = 5676.33081625 -5614.87392520 entropy T*S EENTRO = 0.01554374 eigenvalues EBANDS = -598.29249322 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.15486949 eV energy without entropy = -91.17041323 energy(sigma->0) = -91.16005073 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8403993E-01 (-0.1320936E-01) number of electron 49.9999983 magnetization augmentation part 2.0695098 magnetization Broyden mixing: rms(total) = 0.42723E-01 rms(broyden)= 0.42702E-01 rms(prec ) = 0.86565E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5897 2.4602 1.0965 1.0965 1.7056 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1113.62302180 -Hartree energ DENC = -3064.16910764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.63535103 PAW double counting = 5978.72779156 -5917.32518208 entropy T*S EENTRO = 0.01525095 eigenvalues EBANDS = -583.21310636 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.07082955 eV energy without entropy = -91.08608050 energy(sigma->0) = -91.07591320 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 741 total energy-change (2. order) : 0.9304681E-02 (-0.4727902E-02) number of electron 49.9999983 magnetization augmentation part 2.0588718 magnetization Broyden mixing: rms(total) = 0.30794E-01 rms(broyden)= 0.30782E-01 rms(prec ) = 0.53527E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6244 2.4521 2.4521 0.9331 1.1423 1.1423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1113.62302180 -Hartree energ DENC = -3074.49034415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.04130797 PAW double counting = 5994.66959598 -5933.28161502 entropy T*S EENTRO = 0.01525832 eigenvalues EBANDS = -573.27390095 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.06152487 eV energy without entropy = -91.07678319 energy(sigma->0) = -91.06661098 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4482045E-02 (-0.1182962E-02) number of electron 49.9999983 magnetization augmentation part 2.0655293 magnetization Broyden mixing: rms(total) = 0.13263E-01 rms(broyden)= 0.13255E-01 rms(prec ) = 0.29433E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6509 2.7979 2.1842 1.6917 0.9346 1.1485 1.1485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1113.62302180 -Hartree energ DENC = -3075.61898345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.94624681 PAW double counting = 5910.81506519 -5849.38076148 entropy T*S EENTRO = 0.01515905 eigenvalues EBANDS = -572.10090603 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.06600692 eV energy without entropy = -91.08116597 energy(sigma->0) = -91.07105993 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 621 total energy-change (2. order) :-0.3313563E-02 (-0.3684451E-03) number of electron 49.9999983 magnetization augmentation part 2.0678892 magnetization Broyden mixing: rms(total) = 0.14745E-01 rms(broyden)= 0.14743E-01 rms(prec ) = 0.22664E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7617 3.5112 2.6747 1.8187 1.0265 1.0265 1.1371 1.1371 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1113.62302180 -Hartree energ DENC = -3078.41316047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.02477250 PAW double counting = 5921.39736603 -5859.95493537 entropy T*S EENTRO = 0.01512225 eigenvalues EBANDS = -569.39665842 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.06932048 eV energy without entropy = -91.08444273 energy(sigma->0) = -91.07436123 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.3715007E-02 (-0.2620013E-03) number of electron 49.9999983 magnetization augmentation part 2.0635551 magnetization Broyden mixing: rms(total) = 0.55151E-02 rms(broyden)= 0.55083E-02 rms(prec ) = 0.99041E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8045 4.2874 2.5605 2.2027 1.1315 1.1315 1.0000 1.0000 1.1224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1113.62302180 -Hartree energ DENC = -3080.13185131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.05097161 PAW double counting = 5927.40649553 -5865.96937045 entropy T*S EENTRO = 0.01510527 eigenvalues EBANDS = -567.70255913 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.07303549 eV energy without entropy = -91.08814076 energy(sigma->0) = -91.07807058 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.2584155E-02 (-0.6467148E-04) number of electron 49.9999983 magnetization augmentation part 2.0627640 magnetization Broyden mixing: rms(total) = 0.59402E-02 rms(broyden)= 0.59391E-02 rms(prec ) = 0.82810E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8878 5.2602 2.5809 2.4886 1.5012 1.0923 1.0923 0.9118 1.0316 1.0316 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1113.62302180 -Hartree energ DENC = -3080.96248937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.07486197 PAW double counting = 5938.61635476 -5877.18113899 entropy T*S EENTRO = 0.01508979 eigenvalues EBANDS = -566.89647079 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.07561964 eV energy without entropy = -91.09070943 energy(sigma->0) = -91.08064957 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.2555174E-02 (-0.2967231E-04) number of electron 49.9999983 magnetization augmentation part 2.0631800 magnetization Broyden mixing: rms(total) = 0.35852E-02 rms(broyden)= 0.35849E-02 rms(prec ) = 0.49196E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9921 6.3286 2.7924 2.5164 2.0208 1.1147 1.1147 0.9575 0.9575 1.0591 1.0591 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1113.62302180 -Hartree energ DENC = -3081.14480688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.07167034 PAW double counting = 5935.56374890 -5874.12949354 entropy T*S EENTRO = 0.01509200 eigenvalues EBANDS = -566.71255863 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.07817482 eV energy without entropy = -91.09326681 energy(sigma->0) = -91.08320548 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1073958E-02 (-0.4367944E-04) number of electron 49.9999983 magnetization augmentation part 2.0650330 magnetization Broyden mixing: rms(total) = 0.30566E-02 rms(broyden)= 0.30542E-02 rms(prec ) = 0.39271E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0158 6.6716 3.2003 2.6112 2.0056 1.1182 1.1182 1.3054 1.1574 1.1574 0.9145 0.9145 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1113.62302180 -Hartree energ DENC = -3080.90674201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.05227083 PAW double counting = 5926.92105381 -5865.48318861 entropy T*S EENTRO = 0.01507887 eigenvalues EBANDS = -566.93589466 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.07924877 eV energy without entropy = -91.09432765 energy(sigma->0) = -91.08427506 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.4867136E-03 (-0.1190696E-04) number of electron 49.9999983 magnetization augmentation part 2.0643638 magnetization Broyden mixing: rms(total) = 0.11093E-02 rms(broyden)= 0.11082E-02 rms(prec ) = 0.14201E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0205 7.1389 3.5043 2.6083 2.2150 1.7150 1.1128 1.1128 1.1103 1.1103 0.9083 0.9083 0.8010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1113.62302180 -Hartree energ DENC = -3080.97347990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.05609818 PAW double counting = 5930.37882839 -5868.94217683 entropy T*S EENTRO = 0.01506426 eigenvalues EBANDS = -566.87224258 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.07973549 eV energy without entropy = -91.09479975 energy(sigma->0) = -91.08475691 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 600 total energy-change (2. order) :-0.1688056E-03 (-0.2872961E-05) number of electron 49.9999983 magnetization augmentation part 2.0642518 magnetization Broyden mixing: rms(total) = 0.76376E-03 rms(broyden)= 0.76355E-03 rms(prec ) = 0.98932E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0326 7.3858 3.9828 2.4633 2.4633 1.8990 1.0665 1.0665 1.1289 1.1289 0.9181 0.9181 1.0012 1.0012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1113.62302180 -Hartree energ DENC = -3080.94021682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.05466261 PAW double counting = 5930.73448193 -5869.29756264 entropy T*S EENTRO = 0.01506568 eigenvalues EBANDS = -566.90450805 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.07990429 eV energy without entropy = -91.09496997 energy(sigma->0) = -91.08492619 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 432 total energy-change (2. order) :-0.7649368E-04 (-0.1062574E-05) number of electron 49.9999983 magnetization augmentation part 2.0641196 magnetization Broyden mixing: rms(total) = 0.26384E-03 rms(broyden)= 0.26343E-03 rms(prec ) = 0.38930E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0739 7.7122 4.4352 2.6619 2.6619 1.7210 1.7210 1.1240 1.1240 1.1466 1.1466 0.9069 0.9069 0.8822 0.8845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1113.62302180 -Hartree energ DENC = -3080.93888396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.05507517 PAW double counting = 5931.18652610 -5869.74991639 entropy T*S EENTRO = 0.01507506 eigenvalues EBANDS = -566.90602978 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.07998079 eV energy without entropy = -91.09505585 energy(sigma->0) = -91.08500581 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.5072953E-04 (-0.8976629E-06) number of electron 49.9999983 magnetization augmentation part 2.0641713 magnetization Broyden mixing: rms(total) = 0.31249E-03 rms(broyden)= 0.31236E-03 rms(prec ) = 0.39401E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0342 7.8287 4.6856 2.7352 2.5543 1.8928 1.8928 1.0787 1.0787 1.1278 1.1278 0.9644 0.9644 0.9267 0.9267 0.7290 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1113.62302180 -Hartree energ DENC = -3080.92057721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.05411890 PAW double counting = 5931.05095286 -5869.61424202 entropy T*S EENTRO = 0.01507604 eigenvalues EBANDS = -566.92353307 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.08003152 eV energy without entropy = -91.09510755 energy(sigma->0) = -91.08505686 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.8379126E-05 (-0.1322215E-06) number of electron 49.9999983 magnetization augmentation part 2.0641713 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1113.62302180 -Hartree energ DENC = -3080.92332263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.05425523 PAW double counting = 5931.18651744 -5869.74979364 entropy T*S EENTRO = 0.01507292 eigenvalues EBANDS = -566.92094221 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.08003989 eV energy without entropy = -91.09511281 energy(sigma->0) = -91.08506420 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7215 0.9892 0.5201 (the norm of the test charge is 1.0000) 1 -79.6926 2 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0.0000 band No. band energies occupation 1 -24.3407 2.00000 2 -23.8165 2.00000 3 -23.7813 2.00000 4 -23.2371 2.00000 5 -14.3056 2.00000 6 -13.1033 2.00000 7 -13.0096 2.00000 8 -11.0663 2.00000 9 -10.4587 2.00000 10 -9.8702 2.00000 11 -9.6057 2.00000 12 -9.2842 2.00000 13 -9.1332 2.00000 14 -8.9268 2.00000 15 -8.6148 2.00000 16 -8.4951 2.00000 17 -8.0678 2.00000 18 -7.6381 2.00000 19 -7.5983 2.00000 20 -7.1443 2.00000 21 -6.9605 2.00000 22 -6.7448 2.00000 23 -6.2236 2.00196 24 -6.1495 2.00900 25 -5.8853 2.00178 26 0.2849 0.00000 27 0.3899 0.00000 28 0.4687 0.00000 29 0.6667 0.00000 30 0.8000 0.00000 31 0.9598 0.00000 32 1.3857 0.00000 33 1.5664 0.00000 34 1.5796 0.00000 35 1.7429 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.3408 2.00000 2 -23.8165 2.00000 3 -23.7814 2.00000 4 -23.2370 2.00000 5 -14.3047 2.00000 6 -13.1058 2.00000 7 -13.0096 2.00000 8 -11.0637 2.00000 9 -10.4356 2.00000 10 -9.8956 2.00000 11 -9.6194 2.00000 12 -9.3068 2.00000 13 -9.1321 2.00000 14 -8.9197 2.00000 15 -8.5606 2.00000 16 -8.4950 2.00000 17 -8.0916 2.00000 18 -7.6277 2.00000 19 -7.5972 2.00000 20 -7.1470 2.00000 21 -6.9550 2.00000 22 -6.7594 2.00000 23 -6.2342 2.00153 24 -6.1515 2.00867 25 -5.8740 1.97457 26 0.2459 0.00000 27 0.4295 0.00000 28 0.4896 0.00000 29 0.6258 0.00000 30 0.9077 0.00000 31 1.1968 0.00000 32 1.2824 0.00000 33 1.5171 0.00000 34 1.5853 0.00000 35 1.6981 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.3408 2.00000 2 -23.8166 2.00000 3 -23.7813 2.00000 4 -23.2371 2.00000 5 -14.3056 2.00000 6 -13.1032 2.00000 7 -13.0096 2.00000 8 -11.0662 2.00000 9 -10.4596 2.00000 10 -9.8706 2.00000 11 -9.6049 2.00000 12 -9.2843 2.00000 13 -9.1329 2.00000 14 -8.9271 2.00000 15 -8.6152 2.00000 16 -8.4938 2.00000 17 -8.0686 2.00000 18 -7.6381 2.00000 19 -7.5982 2.00000 20 -7.1447 2.00000 21 -6.9585 2.00000 22 -6.7445 2.00000 23 -6.2240 2.00194 24 -6.1541 2.00826 25 -5.8810 1.99214 26 0.2611 0.00000 27 0.4003 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0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.3918467 -0.2171938 -3.3533784 -1.5786171 0.0210009 0.4820583 in kB -3.8321626 -0.3479829 -5.3727068 -2.5292246 0.0336472 0.7723429 external PRESSURE = -3.1842841 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.972E-04 -.865E-04 -.389E+02 -.340E+02 -.185E+02 0.412E+02 0.356E+02 0.203E+02 -.215E+01 -.160E+01 -.174E+01 0.324E-04 0.736E-04 0.161E-04 0.292E+02 -.157E+02 -.286E+01 -.324E+02 0.129E+02 0.613E+01 0.296E+01 0.295E+01 -.314E+01 0.170E-04 0.140E-03 0.222E-04 ----------------------------------------------------------------------------------------------- 0.963E+00 -.118E+02 -.125E+02 -.284E-13 -.178E-14 0.355E-13 -.957E+00 0.118E+02 0.125E+02 0.101E-02 -.146E-03 0.328E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.70092 2.22424 4.91147 0.041587 0.017026 -0.071376 5.59697 4.64934 4.04398 0.075884 0.061139 -0.044625 3.25705 3.52718 6.78843 -0.012503 -0.077240 0.007592 3.70243 5.83426 5.45748 0.092762 0.070604 -0.198620 3.30765 2.22237 5.78166 0.059585 0.146348 0.012917 6.00040 3.12551 4.45693 0.184168 -0.229273 0.047280 2.98380 5.14747 6.76347 -0.071063 0.093900 0.110784 5.03791 6.11035 4.52242 0.015823 -0.268528 0.052346 3.27202 1.00519 6.62122 0.006309 -0.087081 0.037048 2.16030 2.29809 4.84166 -0.063513 -0.049383 -0.067303 6.58814 2.53583 3.22959 0.017757 -0.175782 0.066412 6.95567 3.19690 5.60065 0.027687 -0.097411 -0.019167 1.51834 5.41736 6.66727 0.096370 -0.021819 -0.037409 3.55522 5.70400 8.02258 0.004730 -0.008186 -0.071610 3.50609 8.24288 4.28972 -0.030078 0.422476 -0.164486 4.83520 6.81422 3.23369 -0.304986 0.040851 0.100026 6.03396 6.84731 5.33786 0.081404 0.016127 0.118823 3.08881 7.82269 4.74051 -0.221922 0.146232 0.121366 ----------------------------------------------------------------------------------- total drift: 0.006721 0.004422 0.009395 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.0800398948 eV energy without entropy= -91.0951128131 energy(sigma->0) = -91.08506420 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.236 2.973 0.005 4.214 2 1.237 2.984 0.005 4.226 3 1.238 2.969 0.005 4.212 4 1.233 2.979 0.005 4.217 5 0.674 0.959 0.305 1.937 6 0.673 0.962 0.312 1.947 7 0.672 0.955 0.307 1.934 8 0.673 0.955 0.305 1.934 9 0.153 0.001 0.000 0.154 10 0.153 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.152 14 0.152 0.001 0.000 0.152 15 0.160 0.001 0.000 0.162 16 0.153 0.001 0.000 0.153 17 0.153 0.001 0.000 0.153 18 0.158 0.001 0.000 0.159 -------------------------------------------------- tot 9.17 15.74 1.25 26.17 total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 153.472 User time (sec): 152.624 System time (sec): 0.848 Elapsed time (sec): 153.649 Maximum memory used (kb): 885836. Average memory used (kb): N/A Minor page faults: 166697 Major page faults: 0 Voluntary context switches: 2922